1-(4-chlorophenyl)-2-{[5-(2,6-dichloropyridin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one

• ChemBase编号: 86738
• 分子式: C16H11Cl3N4OS
• 平均质量: 413.70874
• 单一同位素质量: 411.97191503
• SMILES: n1(c(nnc1SCC(=O)c1ccc(cc1)Cl)c1cc(nc(c1)Cl)Cl)C
• Canonical SMILES: Clc1ccc(cc1)C(=O)CSc1nnc(n1C)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C16H11Cl3N4OS/c1-23-15(10-6-13(18)20-14(19)7-10)21-22-16(23)25-8-12(24)9-2-4-11(17)5-3-9/h2-7H,8H2,1H3
• InChIKey: VTHGCOLXCNALPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-2-{[5-(2,6-dichloropyridin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-(4-chlorophenyl)-2-{[5-(2,6-dichloropyridin-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl}ethanone
• 别名: 1-(4-chlorophenyl)-2-{[5-(2,6-dichloro-4-pyridyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}ethan-1-one

登记号

• MDL号: MFCD00833059
• PubChem SID: 162073854
• PubChem CID: 2800085

理论计算性质

• Acid pKa: 14.566314
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.410903
• LogD (pH = 7.4): 4.4109416
• Log P: 4.410942
• 摩尔折射率: 115.8889 cm^3
• 极化性: 39.614876 Å^3
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true